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Summary Geometry Related PDB entries

6YF

Summary

Name:	N-[4-(3-chloranyl-4-cyano-phenoxy)-3,5-dimethoxy-phenyl]-1,1,1-tris(fluoranyl)methanesulfonamide
Formula:	C16 H12 Cl F3 N2 O5 S
Formal charge:	0
Formula weight:	436.79 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	1.7.6	N-[4-(3-chloranyl-4-cyano-phenoxy)-3,5-dimethoxy-phenyl]-1,1,1-tris(fluoranyl)methanesulfonamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C16H12ClF3N2O5S/c1-25-13-5-10(22-28(23,24)16(18,19)20)6-14(26-2)15(13)27-11-4-3-9(8-21)12(17)7-11/h3-7,22H,1-2H3
InChIKey	InChI	1.03	LUIIPCXBEHYHFN-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cc(N[S](=O)(=O)C(F)(F)F)cc(OC)c1Oc2ccc(C#N)c(Cl)c2
SMILES	CACTVS	3.385	COc1cc(N[S](=O)(=O)C(F)(F)F)cc(OC)c1Oc2ccc(C#N)c(Cl)c2
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	COc1cc(cc(c1Oc2ccc(c(c2)Cl)C#N)OC)NS(=O)(=O)C(F)(F)F
SMILES	OpenEye OEToolkits	1.7.6	COc1cc(cc(c1Oc2ccc(c(c2)Cl)C#N)OC)NS(=O)(=O)C(F)(F)F

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